MMsINC Database Search


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MMsINC code: MMs00487310

Type: Neutral
Formula: C₂₁H₂₀FNO

SMILES:

Fc1c2c(cccc2)c(cc1)C(=O)NCc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H20FNO/c1-14(2)16-9-7-15(8-10-16)13-23-21(24)19-11-12-20(22)18-6-4-3-5-17(18)19/h3-12,14H,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2078 kcal/mol

Physical Properties
Molecular Weight: 321.395 g/mol	logS: -6.97613	SlogP: 5.2987	Reactive groups: 0

Topological Properties
Globularity: 0.0351185	Sterimol/B1: 2.98343	Sterimol/B2: 3.58998	Sterimol/B3: 4.28823
Sterimol/B4: 5.56662	Sterimol/L: 18.7572

Surface and Volume Properties
Accessible surface: 599.055	Positive charged surface: 340.152	Negative charged surface: 246.69	Volume: 321.25
Hydrophobic surface: 521.704	Hydrophilic surface: 77.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.